(6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C42H42N6O5 — CID 59541454

IUPAC(6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(C(C)=O)cc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C42H42N6O5/c1-4-21-46-27-39(51)47-37(22-29-13-19-34(50)20-14-29)41(52)45(26-38(47)48(46)42(53)43-23-30-9-6-5-7-10-30)24-33-11-8-12-35-36(25-44(3)40(33)35)32-17-15-31(16-18-32)28(2)49/h4-20,25,37-38,50H,1,21-24,26-27H2,2-3H3,(H,43,53)/t37-,38-/m0/s1
InChIKeyFECGJSKJQIRYKG-UWXQCODUSA-N
MW710.84 g/mol
LogP5.49
Rot. Bonds10

About (6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 59541454) has the molecular formula C42H42N6O5 and a molecular weight of 710.84 g/mol. Its IUPAC name is (6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID59541454
Molecular FormulaC42H42N6O5
Molecular Weight710.84 g/mol
Exact Mass710.32
IUPAC Name(6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(C(C)=O)cc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C42H42N6O5/c1-4-21-46-27-39(51)47-37(22-29-13-19-34(50)20-14-29)41(52)45(26-38(47)48(46)42(53)43-23-30-9-6-5-7-10-30)24-33-11-8-12-35-36(25-44(3)40(33)35)32-17-15-31(16-18-32)28(2)49/h4-20,25,37-38,50H,1,21-24,26-27H2,2-3H3,(H,43,53)/t37-,38-/m0/s1
InChIKeyFECGJSKJQIRYKG-UWXQCODUSA-N
XLogP5.49
TPSA118.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 59541454) is (6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(C(C)=O)cc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is FECGJSKJQIRYKG-UWXQCODUSA-N. The full InChI is InChI=1S/C42H42N6O5/c1-4-21-46-27-39(51)47-37(22-29-13-19-34(50)20-14-29)41(52)45(26-38(47)48(46)42(53)43-23-30-9-6-5-7-10-30)24-33-11-8-12-35-36(25-44(3)40(33)35)32-17-15-31(16-18-32)28(2)49/h4-20,25,37-38,50H,1,21-24,26-27H2,2-3H3,(H,43,53)/t37-,38-/m0/s1.
What are the key properties of (6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 710.84 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-8-[[3-(4-acetylphenyl)-1-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 59541454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).